Information card for entry 4066230

Structure parameters

• Formula: C11 H18 Co O3 P
• Calculated formula: C11 H18 Co O3 P
• SMILES: [Co]12([P](C)(C)C)(C[C]1(=[CH]2C(=O)C)C)(C#[O])C#[O]
• Title of publication: Synthesis, Structure, Spectroscopy, and Reactivity of Oxapentadienyl−Cobalt−Phosphine Complexes†,(1)
• Authors of publication: Bleeke, John R.; Lutes, Bryn L.; Lipschutz, Michael; Sakellariou-Thompson, Donastas; Lee, John Seonghyun; Rath, Nigam P.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5057
• a: 6.2947 ± 0.0018 Å
• b: 13.87 ± 0.004 Å
• c: 16.203 ± 0.005 Å
• α: 90°
• β: 95.183 ± 0.014°
• γ: 90°
• Cell volume: 1408.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No